2-(2-hydroxyphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 681193
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)COc2c(O)cccc2)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)COc1ccccc1O
• InChI: InChI=1S/C17H20N2O5/c1-11-6-13(24-19-11)7-12-8-22-9-14(12)18-17(21)10-23-16-5-3-2-4-15(16)20/h2-6,12,14,20H,7-10H2,1H3,(H,18,21)/t12-,14+/m1/s1
• InChIKey: BNKSXJBXAVIQGH-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(2-hydroxyphenoxy)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(2-hydroxyphenoxy)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.925056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6256363
• LogD (pH = 7.4): 0.624372
• Log P: 0.6256578
• 摩尔折射率: 86.0931 cm^3
• 极化性: 33.086273 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 6